N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid

C27H29F3N4O2 — CID 44524232

IUPACN'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN(C)Cc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4.C2HF3O2/c1-28(2)15-16-29(3)18-19-11-13-20(14-12-19)21-7-6-8-22(17-21)25-26-23-9-4-5-10-24(23)27-25;3-2(4,5)1(6)7/h4-14,17H,15-16,18H2,1-3H3,(H,26,27);(H,6,7)
InChIKeyHSLUUIRNJLWXLG-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.52
Rot. Bonds7

About N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid

N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44524232) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
PubChem CID44524232
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC NameN'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN(C)Cc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4.C2HF3O2/c1-28(2)15-16-29(3)18-19-11-13-20(14-12-19)21-7-6-8-22(17-21)25-26-23-9-4-5-10-24(23)27-25;3-2(4,5)1(6)7/h4-14,17H,15-16,18H2,1-3H3,(H,26,27);(H,6,7)
InChIKeyHSLUUIRNJLWXLG-UHFFFAOYSA-N
XLogP5.52
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 44524232) is N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid is CN(C)CCN(C)Cc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is HSLUUIRNJLWXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4.C2HF3O2/c1-28(2)15-16-29(3)18-19-11-13-20(14-12-19)21-7-6-8-22(17-21)25-26-23-9-4-5-10-24(23)27-25;3-2(4,5)1(6)7/h4-14,17H,15-16,18H2,1-3H3,(H,26,27);(H,6,7).
What are the key properties of N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 498.55 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).